bitertanol_RS_CONF8_gas

Title:	bitertanol_RS_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210482
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF8_gas
O	3.937348	0.173498	1.441507
O	1.350648	0.375432	0.660845
N	2.239728	-1.626226	-0.150353
N	2.143332	-2.366087	-1.261889
N	2.311264	-3.681857	0.543263
C	3.922481	1.822586	-0.393774
C	3.648299	0.375170	0.085038
C	2.254357	-0.180253	-0.243261
C	3.113108	2.880990	0.360039
C	5.414778	2.095412	-0.172450
C	3.626864	1.936871	-1.891189
C	0.009293	0.299370	0.431630
C	2.343712	-2.429567	0.920362
C	-0.792551	0.976416	1.344404
C	-0.576030	-0.385688	-0.625250
C	2.193122	-3.589588	-0.797033
C	-2.778996	0.290119	0.145682
C	-2.165556	0.967959	1.199581
C	-1.957807	-0.378948	-0.754781
C	-4.246192	0.277359	-0.002186
C	-5.073675	0.104932	1.106716
C	-4.840180	0.434225	-1.253912
C	-6.452264	0.090823	0.969107
C	-6.218714	0.417898	-1.393207
C	-7.030719	0.246781	-0.281809
H	4.347666	-0.264834	-0.464471
H	1.990446	0.036117	-1.282026
H	3.413176	3.875242	0.024602
H	2.040475	2.794524	0.193283
H	3.293550	2.854973	1.437173
H	6.036111	1.399687	-0.741418
H	5.694010	2.005504	0.876817
H	5.668696	3.105024	-0.501047
H	4.008648	2.882515	-2.278364
H	2.558551	1.915875	-2.113437
H	4.104992	1.137226	-2.461776
H	3.331360	0.706478	1.965196
H	2.436085	-2.069326	1.930915
H	-0.331222	1.517030	2.160689
H	0.006863	-0.953326	-1.337674
H	2.135935	-4.447580	-1.448004
H	-2.771256	1.520067	1.906822
H	-2.401303	-0.941727	-1.566371
H	-4.632826	-0.046826	2.084038
H	-4.216478	0.594393	-2.124640
H	-7.076559	-0.052920	1.841190
H	-6.660110	0.547978	-2.372632
H	-8.107120	0.234275	-0.389992

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.401510
O1	H37	0.962050
O2	C8	1.393874
O2	C12	1.362923
N3	C8	1.449029
N3	C13	1.342609
N3	N4	1.338730
N4	C16	1.309780
N5	C16	1.348653
N5	C13	1.308238
C6	C7	1.549016
C6	C10	1.533091
C6	C9	1.530862
C6	C11	1.530589
C7	C8	1.536017
C7	H26	1.095755
C8	H27	1.093388
C9	H30	1.092453
C9	H28	1.091373
C9	H29	1.088956
C10	H31	1.092617
C10	H33	1.091681
C10	H32	1.089502
C11	H36	1.092524
C11	H35	1.091388
C11	H34	1.090828
C12	C14	1.390864
C12	C15	1.388849
C13	H38	1.076812
C14	C18	1.380648
C14	H39	1.082317
C15	C19	1.387851
C15	H40	1.081446
C16	H41	1.078510
C17	C20	1.474684
C17	C18	1.395163
C17	C19	1.390265
C18	H42	1.082537
C19	H43	1.082630
C20	C22	1.394362
C20	C21	1.394318
C21	C23	1.385512
C21	H44	1.082837
C22	C24	1.385650
C22	H45	1.082971
C23	C25	1.386984
C23	H46	1.082098
C24	C25	1.387025
C24	H47	1.082139
C25	H48	1.081896

Total SCF energy

	Value	Units
Total Energy	-1090.75902796	Eh
Nuclear Repulsion	2137.82334027	Eh
Electronic Energy	-3228.58236823	Eh
One Electron Energy	-5727.59762061	Eh
Two Electron Energy	2499.01525238	Eh
Potential Energy	-2176.78285869	Eh
Kinetic Energy	1086.02383073	Eh
Virial Ratio	2.00436012
Dispersion correction	-0.024235060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.68691	-13.96793	-0.28103
y	17.50919	-16.08938	1.41980
z	-4.46176	4.29301	-0.16875
μ [Debye]			3.70379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75902796	Eh
Final Single Point Energy	-1090.78326302
Nuclear Repulsion	2137.82334027	Eh
Dispersion correction	-0.024235060	Eh

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